4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride

C61H79F9N12O9 — CID 161028473

About 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride

4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride (PubChem CID 161028473) has the molecular formula C61H79F9N12O9 and a molecular weight of 1295.36 g/mol. Its IUPAC name is 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride.

Molecular Properties

• Compound Name: 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride
• PubChem CID: 161028473
• Molecular Formula: C61H79F9N12O9
• Molecular Weight: 1295.36 g/mol
• Exact Mass: 1294.59
• IUPAC Name: 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride
• SMILES: C.C1CCN(C2CCNCC2)C1.CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1occc1N2C.CCOc1cc(C(=O)O)ccc1Nc1cc2c(cn1)N(C)C(=O)c1occc1N2C.F.FF.FF.FF.FF
• InChI: InChI=1S/C30H36N6O4.C21H20N4O5.C9H18N2.CH4.4F2.FH/c1-4-39-26-17-20(29(37)36-14-9-21(10-15-36)35-12-5-6-13-35)7-8-22(26)32-27-18-24-25(19-31-27)34(3)30(38)28-23(33(24)2)11-16-40-28;1-4-29-17-9-12(21(27)28)5-6-13(17)23-18-10-15-16(11-22-18)25(3)20(26)19-14(24(15)2)7-8-30-19;1-2-8-11(7-1)9-3-5-10-6-4-9;;4*1-2;/h7-8,11,16-19,21H,4-6,9-10,12-15H2,1-3H3,(H,31,32);5-11H,4H2,1-3H3,(H,22,23)(H,27,28);9-10H,1-8H2;1H4;;;;;1H
• InChIKey: TZHKZHABKBRTMM-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 217.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.36
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride?

The IUPAC name of 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride (CID 161028473) is 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride.

What is the SMILES notation for 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride?

The canonical SMILES for 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride is C.C1CCN(C2CCNCC2)C1.CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1occc1N2C.CCOc1cc(C(=O)O)ccc1Nc1cc2c(cn1)N(C)C(=O)c1occc1N2C.F.FF.FF.FF.FF.

What is the InChIKey of 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride?

The InChIKey is TZHKZHABKBRTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4.C21H20N4O5.C9H18N2.CH4.4F2.FH/c1-4-39-26-17-20(29(37)36-14-9-21(10-15-36)35-12-5-6-13-35)7-8-22(26)32-27-18-24-25(19-31-27)34(3)30(38)28-23(33(24)2)11-16-40-28;1-4-29-17-9-12(21(27)28)5-6-13(17)23-18-10-15-16(11-22-18)25(3)20(26)19-14(24(15)2)7-8-30-19;1-2-8-11(7-1)9-3-5-10-6-4-9;;4*1-2;/h7-8,11,16-19,21H,4-6,9-10,12-15H2,1-3H3,(H,31,32);5-11H,4H2,1-3H3,(H,22,23)(H,27,28);9-10H,1-8H2;1H4;;;;;1H.

What are the key properties of 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride?

4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride has a molecular weight of 1295.36 g/mol, XLogP of 13.73, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride is sourced from PubChem (CID 161028473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).